Ion Distributions in Solution

弗里德曼教授获得了理论和计算化学计划的资助，继续研究发展离子溶液的统计力学理论。弗里德曼使用基于刚性、非极化相互作用点模型（ISM）哈密顿量的积分方程处理的形式化理论。利用这个理论模型，他试图解释：1)非平衡溶剂化动力学，2)介电和电荷转移现象，以及3)电解质溶液中的热力学、结构和输运现象。结果将与计算机模拟和实验进行比较。本研究项目的目的是改进用分子组分之间的相互作用来解释溶液的可测量性质的方法。这对离子溶液来说尤其是个挑战；离子电荷之间的长期作用力强烈地影响了可测量的性质和将它们与分子模型联系起来所需的数学工具。

Professor Friedman is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research on developing statistical mechanical theories for ionic solutions. Friedman uses formal theory based on an integral equation treatment of a rigid, nonpolarizable interaction site model (ISM) Hamiltonian. Using this theoretical model, he seeks to explain: 1) non-equilibrium solvation dynamics, 2) dielectric and charge transfer phenomena, and 3) thermodynamic, structure and transport phenomena in electrolyte solutions. Results are to be compared with computer simulations and experiments. The aim of this research project is to improve the way the measurable properties of solutions are interpreted in terms of the interactions among the molecular constituents. This is particularly a challenge for ionic solutions; the long range of the forces between the ionic charges strongly affect both the measurable properties and the mathematical tools needed to relate them to the molecular models.